data_YXJ
# 
_chem_comp.id                                    YXJ 
_chem_comp.name                                  "5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H28 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-03 
_chem_comp.pdbx_modified_date                    2024-01-26 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        380.487 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YXJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8GC7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
YXJ C4  C1  C 0 1 Y N N N N N 8.716  -5.727 -14.718 2.865  -0.595 -0.219 C4  YXJ 1  
YXJ C14 C2  C 0 1 N N N N N N 18.811 -4.856 -15.664 -6.719 -0.716 0.968  C14 YXJ 2  
YXJ C5  C3  C 0 1 Y N N N N N 10.282 -5.881 -13.019 1.754  1.393  0.089  C5  YXJ 3  
YXJ C6  C4  C 0 1 Y N N N N N 12.734 -5.341 -13.303 -0.648 1.427  0.259  C6  YXJ 4  
YXJ C11 C5  C 0 1 Y N N N N N 13.961 -5.303 -12.642 -1.809 2.143  -0.006 C11 YXJ 5  
YXJ C7  C6  C 0 1 Y N N N N N 12.707 -5.057 -14.665 -0.712 0.053  0.451  C7  YXJ 6  
YXJ C8  C7  C 0 1 Y N N N N N 13.873 -4.719 -15.337 -1.928 -0.597 0.378  C8  YXJ 7  
YXJ C9  C8  C 0 1 Y N N N N N 15.098 -4.672 -14.690 -3.082 0.118  0.113  C9  YXJ 8  
YXJ C10 C9  C 0 1 Y N N N N N 15.121 -4.966 -13.332 -3.022 1.487  -0.073 C10 YXJ 9  
YXJ C12 C10 C 0 1 N N N N N N 16.361 -4.304 -15.449 -4.407 -0.595 0.033  C12 YXJ 10 
YXJ C13 C11 C 0 1 N N N N N N 17.606 -4.844 -14.746 -5.356 -0.031 1.094  C13 YXJ 11 
YXJ N1  N1  N 0 1 N N N N N N 8.478  -7.285 -10.079 4.119  4.232  -0.279 N1  YXJ 12 
YXJ N2  N2  N 0 1 Y N N N N N 8.036  -6.628 -12.626 4.091  1.412  -0.298 N2  YXJ 13 
YXJ C3  C12 C 0 1 Y N N N N N 7.745  -6.287 -13.882 4.070  0.101  -0.376 C3  YXJ 14 
YXJ N3  N3  N 0 1 Y N N N N N 9.969  -5.552 -14.279 1.739  0.068  0.010  N3  YXJ 15 
YXJ C1  C13 C 0 1 N N N N N N 9.530  -6.845 -10.743 2.990  3.558  0.017  C1  YXJ 16 
YXJ C15 C14 C 0 1 N N N N N N 17.207 -5.983 -17.106 -6.392 -1.057 -1.409 C15 YXJ 17 
YXJ C16 C15 C 0 1 N N N N N N 16.387 -4.726 -16.912 -5.019 -0.382 -1.354 C16 YXJ 18 
YXJ C17 C16 C 0 1 N N N N N N 9.369  -4.641 -16.860 4.195  -2.503 -0.563 C17 YXJ 19 
YXJ C18 C17 C 0 1 N N N N N N 9.867  -5.551 -17.964 4.117  -4.013 -0.799 C18 YXJ 20 
YXJ C19 C18 C 0 1 N N N N N N 8.707  -6.114 -18.771 3.510  -4.687 0.435  C19 YXJ 21 
YXJ C2  C19 C 0 1 Y N N N N N 9.279  -6.440 -12.168 2.965  2.087  -0.069 C2  YXJ 22 
YXJ C20 C20 C 0 1 N N N N N N 7.695  -6.784 -17.856 2.129  -4.085 0.707  C20 YXJ 23 
YXJ C21 C21 C 0 1 N N N N N N 7.262  -5.849 -16.744 2.265  -2.573 0.900  C21 YXJ 24 
YXJ N4  N4  N 0 1 N N N N N N 11.563 -5.695 -12.592 0.582  2.088  0.327  N4  YXJ 25 
YXJ N5  N5  N 0 1 N N N N N N 18.627 -5.764 -16.803 -7.263 -0.483 -0.375 N5  YXJ 26 
YXJ N6  N6  N 0 1 N N N N N N 8.443  -5.390 -16.011 2.849  -1.975 -0.307 N6  YXJ 27 
YXJ O1  O1  O 0 1 N N N N N N 10.658 -6.755 -10.245 1.991  4.164  0.356  O1  YXJ 28 
YXJ H12 H1  H 0 1 N N N N N N 19.691 -5.181 -15.090 -6.603 -1.788 1.132  H12 YXJ 29 
YXJ H13 H2  H 0 1 N N N N N N 18.977 -3.838 -16.045 -7.401 -0.307 1.713  H13 YXJ 30 
YXJ H8  H3  H 0 1 N N N N N N 14.011 -5.536 -11.589 -1.762 3.211  -0.160 H8  YXJ 31 
YXJ H5  H4  H 0 1 N N N N N N 11.772 -5.100 -15.203 0.189  -0.506 0.657  H5  YXJ 32 
YXJ H6  H5  H 0 1 N N N N N N 13.825 -4.487 -16.391 -1.977 -1.666 0.522  H6  YXJ 33 
YXJ H7  H6  H 0 1 N N N N N N 16.060 -4.932 -12.800 -3.925 2.043  -0.279 H7  YXJ 34 
YXJ H9  H7  H 0 1 N N N N N N 16.437 -3.207 -15.432 -4.258 -1.661 0.207  H9  YXJ 35 
YXJ H11 H8  H 0 1 N N N N N N 17.406 -5.871 -14.408 -5.473 1.042  0.944  H11 YXJ 36 
YXJ H10 H9  H 0 1 N N N N N N 17.828 -4.208 -13.876 -4.945 -0.218 2.086  H10 YXJ 37 
YXJ H2  H10 H 0 1 N N N N N N 8.571  -7.566 -9.124  4.135  5.200  -0.222 H2  YXJ 38 
YXJ H1  H11 H 0 1 N N N N N N 7.588  -7.337 -10.531 4.915  3.748  -0.549 H1  YXJ 39 
YXJ H3  H12 H 0 1 N N N N N N 6.745  -6.446 -14.259 4.984  -0.442 -0.562 H3  YXJ 40 
YXJ H16 H13 H 0 1 N N N N N N 16.818 -6.767 -16.440 -6.837 -0.895 -2.390 H16 YXJ 41 
YXJ H15 H14 H 0 1 N N N N N N 17.113 -6.311 -18.152 -6.278 -2.127 -1.234 H15 YXJ 42 
YXJ H18 H15 H 0 1 N N N N N N 16.827 -3.915 -17.511 -5.131 0.686  -1.542 H18 YXJ 43 
YXJ H17 H16 H 0 1 N N N N N N 15.357 -4.914 -17.249 -4.368 -0.820 -2.110 H17 YXJ 44 
YXJ H19 H17 H 0 1 N N N N N N 10.220 -4.290 -16.258 4.833  -2.302 0.298  H19 YXJ 45 
YXJ H20 H18 H 0 1 N N N N N N 8.850  -3.777 -17.300 4.613  -2.018 -1.446 H20 YXJ 46 
YXJ H22 H19 H 0 1 N N N N N N 10.432 -6.383 -17.517 3.490  -4.213 -1.668 H22 YXJ 47 
YXJ H21 H20 H 0 1 N N N N N N 10.526 -4.978 -18.633 5.118  -4.406 -0.974 H21 YXJ 48 
YXJ H23 H21 H 0 1 N N N N N N 8.215  -5.295 -19.316 3.413  -5.757 0.254  H23 YXJ 49 
YXJ H24 H22 H 0 1 N N N N N N 9.091  -6.854 -19.489 4.157  -4.519 1.296  H24 YXJ 50 
YXJ H25 H23 H 0 1 N N N N N N 6.813  -7.073 -18.446 1.471  -4.287 -0.138 H25 YXJ 51 
YXJ H26 H24 H 0 1 N N N N N N 8.150  -7.682 -17.413 1.710  -4.531 1.610  H26 YXJ 52 
YXJ H28 H25 H 0 1 N N N N N N 6.738  -4.983 -17.175 1.281  -2.140 1.080  H28 YXJ 53 
YXJ H27 H26 H 0 1 N N N N N N 6.588  -6.382 -16.058 2.912  -2.373 1.754  H27 YXJ 54 
YXJ H4  H27 H 0 1 N N N N N N 11.698 -5.832 -11.611 0.613  3.033  0.541  H4  YXJ 55 
YXJ H14 H28 H 0 1 N N N N N N 19.051 -6.644 -16.587 -7.416 0.502  -0.537 H14 YXJ 56 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
YXJ C19 C18 SING N N 1  
YXJ C19 C20 SING N N 2  
YXJ C18 C17 SING N N 3  
YXJ C20 C21 SING N N 4  
YXJ C15 C16 SING N N 5  
YXJ C15 N5  SING N N 6  
YXJ C16 C12 SING N N 7  
YXJ C17 N6  SING N N 8  
YXJ N5  C14 SING N N 9  
YXJ C21 N6  SING N N 10 
YXJ N6  C4  SING N N 11 
YXJ C14 C13 SING N N 12 
YXJ C12 C13 SING N N 13 
YXJ C12 C9  SING N N 14 
YXJ C8  C9  DOUB Y N 15 
YXJ C8  C7  SING Y N 16 
YXJ C4  N3  DOUB Y N 17 
YXJ C4  C3  SING Y N 18 
YXJ C9  C10 SING Y N 19 
YXJ C7  C6  DOUB Y N 20 
YXJ N3  C5  SING Y N 21 
YXJ C3  N2  DOUB Y N 22 
YXJ C10 C11 DOUB Y N 23 
YXJ C6  C11 SING Y N 24 
YXJ C6  N4  SING N N 25 
YXJ C5  N4  SING N N 26 
YXJ C5  C2  DOUB Y N 27 
YXJ N2  C2  SING Y N 28 
YXJ C2  C1  SING N N 29 
YXJ C1  O1  DOUB N N 30 
YXJ C1  N1  SING N N 31 
YXJ C14 H12 SING N N 32 
YXJ C14 H13 SING N N 33 
YXJ C11 H8  SING N N 34 
YXJ C7  H5  SING N N 35 
YXJ C8  H6  SING N N 36 
YXJ C10 H7  SING N N 37 
YXJ C12 H9  SING N N 38 
YXJ C13 H11 SING N N 39 
YXJ C13 H10 SING N N 40 
YXJ N1  H2  SING N N 41 
YXJ N1  H1  SING N N 42 
YXJ C3  H3  SING N N 43 
YXJ C15 H16 SING N N 44 
YXJ C15 H15 SING N N 45 
YXJ C16 H18 SING N N 46 
YXJ C16 H17 SING N N 47 
YXJ C17 H19 SING N N 48 
YXJ C17 H20 SING N N 49 
YXJ C18 H22 SING N N 50 
YXJ C18 H21 SING N N 51 
YXJ C19 H23 SING N N 52 
YXJ C19 H24 SING N N 53 
YXJ C20 H25 SING N N 54 
YXJ C20 H26 SING N N 55 
YXJ C21 H28 SING N N 56 
YXJ C21 H27 SING N N 57 
YXJ N4  H4  SING N N 58 
YXJ N5  H14 SING N N 59 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
YXJ SMILES           ACDLabs              12.01 "NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCCCC1"                                                                                                              
YXJ InChI            InChI                1.06  "InChI=1S/C21H28N6O/c22-20(28)19-21(26-18(14-24-19)27-12-2-1-3-13-27)25-17-6-4-15(5-7-17)16-8-10-23-11-9-16/h4-7,14,16,23H,1-3,8-13H2,(H2,22,28)(H,25,26)" 
YXJ InChIKey         InChI                1.06  VGSQWWPMYSJONU-UHFFFAOYSA-N                                                                                                                                
YXJ SMILES_CANONICAL CACTVS               3.385 "NC(=O)c1ncc(nc1Nc2ccc(cc2)C3CCNCC3)N4CCCCC4"                                                                                                              
YXJ SMILES           CACTVS               3.385 "NC(=O)c1ncc(nc1Nc2ccc(cc2)C3CCNCC3)N4CCCCC4"                                                                                                              
YXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2CCNCC2)Nc3c(ncc(n3)N4CCCCC4)C(=O)N"                                                                                                            
YXJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C2CCNCC2)Nc3c(ncc(n3)N4CCCCC4)C(=O)N"                                                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
YXJ "SYSTEMATIC NAME" ACDLabs              12.01 "5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide"   
YXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-piperidin-1-yl-3-[(4-piperidin-4-ylphenyl)amino]pyrazine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YXJ "Create component" 2023-03-03 RCSB 
YXJ "Initial release"  2024-01-31 RCSB 
# 
